[CP2K-user] [CP2K:22177] Re: SCF converges more slowly as AIMD progresses, but resets when restarting

[Yinyu chan]

Hi,

Thanks for your reply!

Actually, the input settings follow a JACS Au paper on the Au/NaCl 
interface without smearing. And OT method is required for applying periodic 
external electric fields. I suspect the slow SCF convergence is related to 
the use of historical information in cp2k, but i haven't found any useful 
info on it so far.

Best regards,
Yinyu
在2026年4月10日星期五 UTC+8 15:44:09<Shiyang Wang (W0728)> 写道：

> Hi,
>
> I have doubt if your system is fit for OT method; it looks like to be 
> metal-based and may require smearing.
>
> 在2026年4月9日星期四 UTC+8 19:18:49<Yinyu chan> 写道：
>
>> Dear CP2K community,
>>
>> I'am a new user of CP2K(v2026.1) and I'm running an AIMD simulation of a 
>> metal-electrolyte interface (Au-Pd alloy/NaCl(aq)) with electric field.
>>
>> However, I encountered an issue where the SCF starts fast but then 
>> becomes slow, as shown in the *ener file. But when I restarted the AIMD at 
>> steps 5000(SCF_GUESS RESTART) and 5378(SCF_GUESS ATOMIC), the SCF 
>> convergence starts fast again, but then becomes slow once more. I would 
>> like to know whether this phenomenon is normal, and how to keep the SCF 
>> convergence fast during the AIMD. 
>>
>> I've attached the inputs and outputs for reference. I would appreciate it 
>> if anyone could offer suggestions on this issue.
>>
>> Thank you for your time and support.
>>
>> Best regards,
>> Yinyu Chan
>>
>

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